[2-chloro-5-[1-[1-methyl-3-(2,2,3,3,3-pentafluoropropoxy)-4-(trifluoromethyl)pyrazol-5-yl]pyrazol-4-yl]phenyl]-(cyclopropylamino)methanol

C21H18ClF8N5O2 — CID 129306041

About [2-chloro-5-[1-[1-methyl-3-(2,2,3,3,3-pentafluoropropoxy)-4-(trifluoromethyl)pyrazol-5-yl]pyrazol-4-yl]phenyl]-(cyclopropylamino)methanol

[2-chloro-5-[1-[1-methyl-3-(2,2,3,3,3-pentafluoropropoxy)-4-(trifluoromethyl)pyrazol-5-yl]pyrazol-4-yl]phenyl]-(cyclopropylamino)methanol (PubChem CID 129306041) has the molecular formula C21H18ClF8N5O2 and a molecular weight of 559.85 g/mol. Its IUPAC name is [2-chloro-5-[1-[1-methyl-3-(2,2,3,3,3-pentafluoropropoxy)-4-(trifluoromethyl)pyrazol-5-yl]pyrazol-4-yl]phenyl]-(cyclopropylamino)methanol.

Molecular Properties

• Compound Name: [2-chloro-5-[1-[1-methyl-3-(2,2,3,3,3-pentafluoropropoxy)-4-(trifluoromethyl)pyrazol-5-yl]pyrazol-4-yl]phenyl]-(cyclopropylamino)methanol
• PubChem CID: 129306041
• Molecular Formula: C21H18ClF8N5O2
• Molecular Weight: 559.85 g/mol
• Exact Mass: 559.10
• IUPAC Name: [2-chloro-5-[1-[1-methyl-3-(2,2,3,3,3-pentafluoropropoxy)-4-(trifluoromethyl)pyrazol-5-yl]pyrazol-4-yl]phenyl]-(cyclopropylamino)methanol
• SMILES: Cn1nc(OCC(F)(F)C(F)(F)F)c(C(F)(F)F)c1-n1cc(-c2ccc(Cl)c(C(O)NC3CC3)c2)cn1
• InChI: InChI=1S/C21H18ClF8N5O2/c1-34-18(15(20(25,26)27)17(33-34)37-9-19(23,24)21(28,29)30)35-8-11(7-31-35)10-2-5-14(22)13(6-10)16(36)32-12-3-4-12/h2,5-8,12,16,32,36H,3-4,9H2,1H3
• InChIKey: DQNSDMAMBHGELT-UHFFFAOYSA-N
• XLogP: 5.26
• TPSA: 77.13 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	559.85
LogP ≤ 5	5.26
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [2-chloro-5-[1-[1-methyl-3-(2,2,3,3,3-pentafluoropropoxy)-4-(trifluoromethyl)pyrazol-5-yl]pyrazol-4-yl]phenyl]-(cyclopropylamino)methanol?

The IUPAC name of [2-chloro-5-[1-[1-methyl-3-(2,2,3,3,3-pentafluoropropoxy)-4-(trifluoromethyl)pyrazol-5-yl]pyrazol-4-yl]phenyl]-(cyclopropylamino)methanol (CID 129306041) is [2-chloro-5-[1-[1-methyl-3-(2,2,3,3,3-pentafluoropropoxy)-4-(trifluoromethyl)pyrazol-5-yl]pyrazol-4-yl]phenyl]-(cyclopropylamino)methanol.

What is the SMILES notation for [2-chloro-5-[1-[1-methyl-3-(2,2,3,3,3-pentafluoropropoxy)-4-(trifluoromethyl)pyrazol-5-yl]pyrazol-4-yl]phenyl]-(cyclopropylamino)methanol?

The canonical SMILES for [2-chloro-5-[1-[1-methyl-3-(2,2,3,3,3-pentafluoropropoxy)-4-(trifluoromethyl)pyrazol-5-yl]pyrazol-4-yl]phenyl]-(cyclopropylamino)methanol is Cn1nc(OCC(F)(F)C(F)(F)F)c(C(F)(F)F)c1-n1cc(-c2ccc(Cl)c(C(O)NC3CC3)c2)cn1.

What is the InChIKey of [2-chloro-5-[1-[1-methyl-3-(2,2,3,3,3-pentafluoropropoxy)-4-(trifluoromethyl)pyrazol-5-yl]pyrazol-4-yl]phenyl]-(cyclopropylamino)methanol?

The InChIKey is DQNSDMAMBHGELT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18ClF8N5O2/c1-34-18(15(20(25,26)27)17(33-34)37-9-19(23,24)21(28,29)30)35-8-11(7-31-35)10-2-5-14(22)13(6-10)16(36)32-12-3-4-12/h2,5-8,12,16,32,36H,3-4,9H2,1H3.

What are the key properties of [2-chloro-5-[1-[1-methyl-3-(2,2,3,3,3-pentafluoropropoxy)-4-(trifluoromethyl)pyrazol-5-yl]pyrazol-4-yl]phenyl]-(cyclopropylamino)methanol?

[2-chloro-5-[1-[1-methyl-3-(2,2,3,3,3-pentafluoropropoxy)-4-(trifluoromethyl)pyrazol-5-yl]pyrazol-4-yl]phenyl]-(cyclopropylamino)methanol has a molecular weight of 559.85 g/mol, XLogP of 5.26, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [2-chloro-5-[1-[1-methyl-3-(2,2,3,3,3-pentafluoropropoxy)-4-(trifluoromethyl)pyrazol-5-yl]pyrazol-4-yl]phenyl]-(cyclopropylamino)methanol is sourced from PubChem (CID 129306041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).